(184c) Development of Theoretical Methods for Describing the Thermodynamics and Kinetics of Catalyzed Reactions

Steady advances in algorithms for conducting calculations of electronic structure and thermodynamics, together with increases in computational speed, have enabled the application of quantum mechanics and statistical mechanics to a broad range of problems in catalysis. This talk will illustrate advances made by the author and his collaborators in the areas of electronic structure calculations of the ground state energy of adsorbed species, the structure and energy of transition states for elementary chemical reactions, and recent advances made in the determination of entropies of adsorption and chemical activation. The accuracy of these methods will compared with experimental observations. The talk will conclude with a brief discussion of the challenges associated with the description of electrochemical reactions for which the effects of the electrolyte and the applied potential must be taken into account.